1-(cyclohexylmethyl)-N-[2-(diethylamino)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 845188
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: N1(C(=O)CCC(C(=O)N(CCN(CC)CC)C)C1)CC1CCCCC1
• Canonical SMILES: CCN(CCN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)C)CC
• InChI: InChI=1S/C20H37N3O2/c1-4-22(5-2)14-13-21(3)20(25)18-11-12-19(24)23(16-18)15-17-9-7-6-8-10-17/h17-18H,4-16H2,1-3H3
• InChIKey: BBMVARFRGTVUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[2-(diethylamino)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-(diethylamino)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[2-(diethylamino)ethyl]-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2534328
• LogD (pH = 7.4): 0.33359587
• Log P: 1.9542407
• 摩尔折射率: 102.7184 cm^3
• 极化性: 40.05009 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -1.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5